QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Peraz on September 5, 2016, 12:15

Title: Pseudopotentials with fractional charge
Post by: Peraz on September 5, 2016, 12:15

Hi,
What  pseudopotential with fractional charge for hydrogen atom are available in quantumwise? the only one I can find is FHI LDA .pz but I need to use more accurate pseudopotentials like HGH or sg15,

are there any other pseudopotential with fractional charge available in quantumwise?

Regards,

Title: Re: Pseudopotentials with fractional charge
Post by: Anders Blom on September 5, 2016, 19:55

The FHI pps are fine for hydrogen for the purpose of passivation, no need to go to SG15 :)

Title: Re: Pseudopotentials with fractional charge
Post by: Peraz on September 6, 2016, 08:09

So is it OK if I use HGH or other pseudopotentials for any atoms in my system while using  FHI pps for the passivating hydrogens of the the same system?

Title: Re: Pseudopotentials with fractional charge
Post by: Jess Wellendorff on September 6, 2016, 08:32

Yes, that is no problem!